2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium

C26H37NO5S — CID 18948207

IUPAC2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H10O5S.C12H28N/c15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18;1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);5-12H2,1-4H3/q;+1/p-1
InChIKeyBTVLRZHZEBGJFY-UHFFFAOYSA-M
MW475.65 g/mol
LogP4.36
Rot. Bonds12

About 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium

2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium (PubChem CID 18948207) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
PubChem CID18948207
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H10O5S.C12H28N/c15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18;1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);5-12H2,1-4H3/q;+1/p-1
InChIKeyBTVLRZHZEBGJFY-UHFFFAOYSA-M
XLogP4.36
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
CID 18948060
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
CID 67781958
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
phthalate;tris(tetrabutylazanium);formate
CID 159902658
4-(4-carboxyphenyl)sulfinylbenzoic acid;bis(tetrapropylazanium)
CID 67781757
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetrapropylazanium
CID 67781866
2-iodobenzoate;tetrabutylazanium
CID 156506348
2-[(S)-[2-(acetamidomethyl)phenyl]sulfinyl]benzoic acid
CID 11859455

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium?
The IUPAC name of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium (CID 18948207) is 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium?
The canonical SMILES for 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium?
The InChIKey is BTVLRZHZEBGJFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O5S.C12H28N/c15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18;1-5-9-13(10-6-2,11-7-3)12-8-4/h1-8H,(H,15,16)(H,17,18);5-12H2,1-4H3/q;+1/p-1.
What are the key properties of 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium?
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium has a molecular weight of 475.65 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium is sourced from PubChem (CID 18948207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).